dimethyl 2-[(2Z,4E)-hexa-2,4-dienyl]-2-methoxypropanedioate

C12H18O5 — CID 10886641

IUPACdimethyl 2-[(2Z,4E)-hexa-2,4-dienyl]-2-methoxypropanedioate
SMILESC/C=C/C=C\CC(OC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O5/c1-5-6-7-8-9-12(17-4,10(13)15-2)11(14)16-3/h5-8H,9H2,1-4H3/b6-5+,8-7-
InChIKeyLLAQSLKKMHRNKT-MDAAKZFYSA-N
MW242.27 g/mol
LogP1.24
Rot. Bonds6

About dimethyl 2-[(2Z,4E)-hexa-2,4-dienyl]-2-methoxypropanedioate

dimethyl 2-[(2Z,4E)-hexa-2,4-dienyl]-2-methoxypropanedioate (PubChem CID 10886641) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is dimethyl 2-[(2Z,4E)-hexa-2,4-dienyl]-2-methoxypropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2Z,4E)-hexa-2,4-dienyl]-2-methoxypropanedioate
PubChem CID10886641
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namedimethyl 2-[(2Z,4E)-hexa-2,4-dienyl]-2-methoxypropanedioate
SMILESC/C=C/C=C\CC(OC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O5/c1-5-6-7-8-9-12(17-4,10(13)15-2)11(14)16-3/h5-8H,9H2,1-4H3/b6-5+,8-7-
InChIKeyLLAQSLKKMHRNKT-MDAAKZFYSA-N
XLogP1.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 101197506
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057
bis(2,2,2-trifluoroethyl) 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate
CID 101259259
methyl (2E,4E,8Z,10E,12E)-tetradeca-2,4,8,10,12-pentaenoate
CID 139599901
dimethyl 2-methyl-2-[(2E,4E)-nona-2,4-dienyl]propanedioate
CID 10778320
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
methyl 2-methoxy-2-methylpent-3-enoate
CID 151422479
1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate
CID 15247866
(3E,5E)-N-methoxy-N-methylhepta-3,5-dienamide
CID 134939461
acetyl acetate;(2E,4E)-hexa-2,4-dien-1-ol
CID 158678066
methyl 2-hydroxy-2-methylocta-3,5-dienoate
CID 71407260
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2Z,4E)-hexa-2,4-dienyl]-2-methoxypropanedioate?
The IUPAC name of dimethyl 2-[(2Z,4E)-hexa-2,4-dienyl]-2-methoxypropanedioate (CID 10886641) is dimethyl 2-[(2Z,4E)-hexa-2,4-dienyl]-2-methoxypropanedioate.
What is the SMILES notation for dimethyl 2-[(2Z,4E)-hexa-2,4-dienyl]-2-methoxypropanedioate?
The canonical SMILES for dimethyl 2-[(2Z,4E)-hexa-2,4-dienyl]-2-methoxypropanedioate is C/C=C/C=C\CC(OC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2Z,4E)-hexa-2,4-dienyl]-2-methoxypropanedioate?
The InChIKey is LLAQSLKKMHRNKT-MDAAKZFYSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-6-7-8-9-12(17-4,10(13)15-2)11(14)16-3/h5-8H,9H2,1-4H3/b6-5+,8-7-.
What are the key properties of dimethyl 2-[(2Z,4E)-hexa-2,4-dienyl]-2-methoxypropanedioate?
dimethyl 2-[(2Z,4E)-hexa-2,4-dienyl]-2-methoxypropanedioate has a molecular weight of 242.27 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2Z,4E)-hexa-2,4-dienyl]-2-methoxypropanedioate is sourced from PubChem (CID 10886641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).